trilithium(1+) ion (3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase编号: 133708
• 分子式: C23H35Li3N7O17P3S
• 平均质量: 827.369983
• 单一同位素质量: 827.15031224
• SMILES: [Li+].[Li+].[Li+].CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)[O-])O
• Canonical SMILES: O=C(NCCSC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C23H38N7O17P3S.3Li/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;;;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);;;/q;3*+1/p-3/t13-,16-,17-,18+,22-;;;/m1.../s1
• InChIKey: FTRFBNATWBKIQU-JHJDYNLLSA-K

名称和登记号

名称

• IUPAC标准名: trilithium(1+) ion (3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC传统名: trilithium(1+) ion (3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• 别名: 乙酰辅酶 A 三锂盐; 乙酰辅酶 A 三锂盐; Acetyl-CoA; Acetyl coenzyme A lithium salt; Acetyl-S-CoA Li3

登记号

• CAS号: 32140-51-5
• MDL号: MFCD00167406
• PubChem SID: 24890633; 162227985
• PubChem CID: 16218870

理论计算性质

• Acid pKa: 0.8207477
• 质子受体: 17
• 质子供体: 6
• LogD (pH = 5.5): -10.527379
• LogD (pH = 7.4): -12.143686
• Log P: -5.9247446
• 摩尔折射率: 168.8429 cm^3
• 极化性: 68.37998 Å^3
• 极化表面积: 372.12 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... CHAT(1103), HAT1(8520), KAT2A(2648), KAT2B(8850), KAT5(10524)mouse ... HAT1(107435), KAT2A(14534), KAT2B(18519), KAT5(81601)rat ... HAT1(296501), KAT2A(303539), KAT2B(301164), KAT5(192218)

产品相关信息

• 纯度: ≥93% (HPLC); ≥93.0% (HPLC)
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C23H38N7O17P3S · xLi+

详细说明

Sigma Aldrich - A2181

Application
An essential cofactor in enzymatic acetyl transfer reactions.
Biochem/physiol Actions
在酶催化乙酰基转移反应中，乙酰辅酶 A 是必要的辅因子和酰基载体。它可以通过线粒体中丙酮酸的氧化脱羧反应，或者长链脂肪酸的氧化反应，或者某些氨基酸的氧化降解反应而形成。它是脂质生物合成的重要前体以及所有脂肪酸的碳源。它是丙酮酸羧化酶的正调节物。它是神经递质乙酰胆碱的前体。
Other Notes
For more more technical information and a complete list of Coenzyme A deriviatives visit the Acyl Transfer Reagents Resource.
Preparation Note
酶法制备
Reconstitution
Acetyl CoA is soluble in deionized water at 100 mg/mL. Acetyl CoA is stable in neutral and moderately acidic solutions but will hydrolyze in alkaline and strongly acidic solutions. Aqueous solutions stored in single-use aliquots are stable for up to two weeks at -20°C and up to 6 months at -80°C.
Physical properties
This moisture-sensitive powder should be stored desiccated at -20°C.

Sigma Aldrich - 01031

Application
An essential cofactor in enzymatic acetyl transfer reactions.
Biochem/physiol Actions
在酶催化乙酰基转移反应中，乙酰辅酶 A 是必要的辅因子和酰基载体。它可以通过线粒体中丙酮酸的氧化脱羧反应，或者长链脂肪酸的氧化反应，或者某些氨基酸的氧化降解反应而形成。它是脂质生物合成的重要前体以及所有脂肪酸的碳源。它是丙酮酸羧化酶的正调节物。它是神经递质乙酰胆碱的前体。
Other Notes
For more more technical information and a complete list of Coenzyme A deriviatives visit the Acyl Transfer Reagents Resource.